NP-MRD: Showing NP-Card for 1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene (NP0065709)

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Record Information

Version

2.0

Created at

2022-04-28 09:54:26 UTC

Updated at

2022-04-28 09:54:27 UTC

NP-MRD ID

NP0065709

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene

Description

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22Z,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. 1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene is found in Halorhodospira abdelmalekii and Halorhodospira halochloris. Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22Z,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211542D          

 54 54  0  0  1  0            999 V2000
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0177   15.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427   14.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 10 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  4 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 41 50  1  0  0  0  0
 37 51  1  0  0  0  0
 33 52  1  0  0  0  0
 28 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END

     RDKit          3D

126126  0  0  0  0  0  0  0  0999 V2000
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    4.4050    1.1928   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659    0.9667   -3.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -0.5984   -4.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6991   -0.4427   -5.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6472    2.8995   -3.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8632    0.6198   -0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2021   -2.6039   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2780   -2.7665   -2.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
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 47118  1  0
 47119  1  0
 48120  1  0
 49121  1  6
 50122  1  0
 51123  1  1
 52124  1  0
 53125  1  1
 54126  1  0
M  END


  Mrv1652304282211542D          

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    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
 13 18  1  6  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  4 23  1  0  0  0  0
  1 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
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 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 45 49  1  0  0  0  0
 41 50  1  0  0  0  0
 37 51  1  0  0  0  0
 33 52  1  0  0  0  0
 28 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065709

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O7/c1-35(22-14-24-37(3)26-16-28-39(5)30-18-32-46(7,8)52-11)20-12-13-21-36(2)23-15-25-38(4)27-17-29-40(6)31-19-33-47(9,10)54-45-44(51)43(50)42(49)41(34-48)53-45/h12-17,20-29,41-45,48-51H,18-19,30-34H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,35-20+,36-21+,37-24-,38-25+,39-28+,40-29+/t41-,42-,43+,44-,45+/m1/s1

> <INCHI_KEY>
HYLHXXFZWPOZPL-DIIUAFDJSA-N

> <FORMULA>
C47H72O7

> <MOLECULAR_WEIGHT>
749.086

> <EXACT_MASS>
748.527804658

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
92.17395122447707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
8.67305227

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.199945134176573

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.2101907554615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836709175987

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
236.9427000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.437   3.286   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  21.560   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.334  28.490   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667  27.720   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001  28.490   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.335  27.720   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668  28.490   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002  27.720   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336  28.490   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  27.720   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003  28.490   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.233  29.824   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -13.337  29.260   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0     -13.337  30.800   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.773  27.156   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.668  30.030   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.334  30.030   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000  23.100   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21   22                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   12                                                            
CONECT   20   11                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23    4                                                            
CONECT   24    1   25   54                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   53                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   52                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   49                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47                                                            
CONECT   49   45                                                            
CONECT   50   41                                                            
CONECT   51   37                                                            
CONECT   52   33                                                            
CONECT   53   28                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₇

Average Mass

749.0860 Da

Monoisotopic Mass

748.52780 Da

IUPAC Name

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{[(6E,8E,10E,12E,14E,16E,18E,20E,22Z,24E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaen-2-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C47H72O7/c1-35(22-14-24-37(3)26-16-28-39(5)30-18-32-46(7,8)52-11)20-12-13-21-36(2)23-15-25-38(4)27-17-29-40(6)31-19-33-47(9,10)54-45-44(51)43(50)42(49)41(34-48)53-45/h12-17,20-29,41-45,48-51H,18-19,30-34H2,1-11H3/b13-12+,22-14+,23-15+,26-16+,27-17+,35-20+,36-21+,37-24-,38-25+,39-28+,40-29+/t41-,42-,43+,44-,45+/m1/s1

InChI Key

HYLHXXFZWPOZPL-DIIUAFDJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Halorhodospira abdelmalekii	Bacteria	KNApSAcK
Halorhodospira halochloris	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.15	ALOGPS
logP	8.67	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	236.94 m³·mol⁻¹	ChemAxon
Polarizability	92.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163049370

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene (NP0065709)

MOL for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

3D MOL for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

3D SDF for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

3D-SDF for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

PDB for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

3D PDB for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

SMILES for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

INCHI for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

Structure for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)

3D Structure for NP0065709 (1,1',2,2'-Tetrahydro-1-(beta-D-glucopyranosyloxy)-1'-methoxy-psi,psi-carotene)